4-(benzimidazol-1-ylmethyl)benzoic acid;methyl 2-amino-3-hydroxybutanoate;methyl 2-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]-3-hydroxybutanoate

C40H44N6O9 — CID 158681061

IUPAC4-(benzimidazol-1-ylmethyl)benzoic acid;methyl 2-amino-3-hydroxybutanoate;methyl 2-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]-3-hydroxybutanoate
SMILESCOC(=O)C(N)C(C)O.COC(=O)C(NC(=O)c1ccc(Cn2cnc3ccccc32)cc1)C(C)O.O=C(O)c1ccc(Cn2cnc3ccccc32)cc1
InChIInChI=1S/C20H21N3O4.C15H12N2O2.C5H11NO3/c1-13(24)18(20(26)27-2)22-19(25)15-9-7-14(8-10-15)11-23-12-21-16-5-3-4-6-17(16)23;18-15(19)12-7-5-11(6-8-12)9-17-10-16-13-3-1-2-4-14(13)17;1-3(7)4(6)5(8)9-2/h3-10,12-13,18,24H,11H2,1-2H3,(H,22,25);1-8,10H,9H2,(H,18,19);3-4,7H,6H2,1-2H3
InChIKeyIFDCYWHCGYCJBH-UHFFFAOYSA-N
MW752.83 g/mol
LogP3.39
Rot. Bonds11

About 4-(benzimidazol-1-ylmethyl)benzoic acid;methyl 2-amino-3-hydroxybutanoate;methyl 2-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]-3-hydroxybutanoate

4-(benzimidazol-1-ylmethyl)benzoic acid;methyl 2-amino-3-hydroxybutanoate;methyl 2-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]-3-hydroxybutanoate (PubChem CID 158681061) has the molecular formula C40H44N6O9 and a molecular weight of 752.83 g/mol. Its IUPAC name is 4-(benzimidazol-1-ylmethyl)benzoic acid;methyl 2-amino-3-hydroxybutanoate;methyl 2-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]-3-hydroxybutanoate.

Molecular Properties

Compound Name4-(benzimidazol-1-ylmethyl)benzoic acid;methyl 2-amino-3-hydroxybutanoate;methyl 2-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]-3-hydroxybutanoate
PubChem CID158681061
Molecular FormulaC40H44N6O9
Molecular Weight752.83 g/mol
Exact Mass752.32
IUPAC Name4-(benzimidazol-1-ylmethyl)benzoic acid;methyl 2-amino-3-hydroxybutanoate;methyl 2-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]-3-hydroxybutanoate
SMILESCOC(=O)C(N)C(C)O.COC(=O)C(NC(=O)c1ccc(Cn2cnc3ccccc32)cc1)C(C)O.O=C(O)c1ccc(Cn2cnc3ccccc32)cc1
InChIInChI=1S/C20H21N3O4.C15H12N2O2.C5H11NO3/c1-13(24)18(20(26)27-2)22-19(25)15-9-7-14(8-10-15)11-23-12-21-16-5-3-4-6-17(16)23;18-15(19)12-7-5-11(6-8-12)9-17-10-16-13-3-1-2-4-14(13)17;1-3(7)4(6)5(8)9-2/h3-10,12-13,18,24H,11H2,1-2H3,(H,22,25);1-8,10H,9H2,(H,18,19);3-4,7H,6H2,1-2H3
InChIKeyIFDCYWHCGYCJBH-UHFFFAOYSA-N
XLogP3.39
TPSA221.12 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.83
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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Related Compounds

4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate
CID 162151722
1-[[4-(1-methoxyethenyl)phenyl]methyl]benzimidazole
CID 143780945
methyl 2-amino-3-(benzimidazol-1-yl)propanoate
CID 20794416
4-[(6-methoxybenzimidazol-1-yl)methyl]benzoic acid
CID 100986935
1-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)benzimidazole-5-carboxamide
CID 74930386
4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid
CID 94723431
4-(benzimidazol-1-ylmethyl)benzenecarboximidamide
CID 24694539
methyl 3-(benzimidazol-1-yl)-2-phenylpropanoate
CID 64567462
tert-butyl 3-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 69250469
4-(benzimidazol-1-ylmethyl)phenol
CID 6498815
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine
CID 111089215
methyl 2-[3-(benzimidazol-1-yl)propanoylamino]propanoate
CID 60675736

Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-ylmethyl)benzoic acid;methyl 2-amino-3-hydroxybutanoate;methyl 2-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]-3-hydroxybutanoate?
The IUPAC name of 4-(benzimidazol-1-ylmethyl)benzoic acid;methyl 2-amino-3-hydroxybutanoate;methyl 2-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]-3-hydroxybutanoate (CID 158681061) is 4-(benzimidazol-1-ylmethyl)benzoic acid;methyl 2-amino-3-hydroxybutanoate;methyl 2-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]-3-hydroxybutanoate.
What is the SMILES notation for 4-(benzimidazol-1-ylmethyl)benzoic acid;methyl 2-amino-3-hydroxybutanoate;methyl 2-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]-3-hydroxybutanoate?
The canonical SMILES for 4-(benzimidazol-1-ylmethyl)benzoic acid;methyl 2-amino-3-hydroxybutanoate;methyl 2-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]-3-hydroxybutanoate is COC(=O)C(N)C(C)O.COC(=O)C(NC(=O)c1ccc(Cn2cnc3ccccc32)cc1)C(C)O.O=C(O)c1ccc(Cn2cnc3ccccc32)cc1.
What is the InChIKey of 4-(benzimidazol-1-ylmethyl)benzoic acid;methyl 2-amino-3-hydroxybutanoate;methyl 2-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]-3-hydroxybutanoate?
The InChIKey is IFDCYWHCGYCJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4.C15H12N2O2.C5H11NO3/c1-13(24)18(20(26)27-2)22-19(25)15-9-7-14(8-10-15)11-23-12-21-16-5-3-4-6-17(16)23;18-15(19)12-7-5-11(6-8-12)9-17-10-16-13-3-1-2-4-14(13)17;1-3(7)4(6)5(8)9-2/h3-10,12-13,18,24H,11H2,1-2H3,(H,22,25);1-8,10H,9H2,(H,18,19);3-4,7H,6H2,1-2H3.
What are the key properties of 4-(benzimidazol-1-ylmethyl)benzoic acid;methyl 2-amino-3-hydroxybutanoate;methyl 2-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]-3-hydroxybutanoate?
4-(benzimidazol-1-ylmethyl)benzoic acid;methyl 2-amino-3-hydroxybutanoate;methyl 2-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]-3-hydroxybutanoate has a molecular weight of 752.83 g/mol, XLogP of 3.39, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-ylmethyl)benzoic acid;methyl 2-amino-3-hydroxybutanoate;methyl 2-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]-3-hydroxybutanoate is sourced from PubChem (CID 158681061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).